Article
Chemistry, Physical
Emily J. Gurniak, Subodh C. Tiwari, Sungwook Hong, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Paulo S. Branicio
Summary: We characterize the anisotropic shock response of PPTA crystals by performing reactive molecular dynamics simulations, revealing distinct release mechanisms along different directions. Shocks along the [100] direction form a plastic regime with shear bands, while shocks along the [010] direction undergo an elastic compression to amorphization transition, accompanied by destruction of hydrogen bond network.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Neetu Chaudhary, Mithilesh K. Dikshit, C. Labesh Kumar, Pankaj Sonia, Vimal Kumar Pathak, Kuldeep K. Saxena, Sana Sulaiman Hamid, N. Ummal Salmaan
Summary: This study investigates the effect of graphene reinforcement on the mechanical properties of Kevlar/DGEBA composites using molecular dynamics simulations. The results show that the mechanical properties of the composites increase with increasing graphene content.
JOURNAL OF EXPERIMENTAL NANOSCIENCE
(2023)
Article
Materials Science, Composites
Lei Feng, Peng Wei, Siyuan Ding, Qiang Song, Jiaxu Zhang, Chenhuan Wang, Liyuan Guo, Dongfang Xu, Haojie Song
Summary: This study reports the incorporation of boron nitride nanoribbons (BNNRs) into aramid nanofiber (ANF) aerogels to form flexible BNNR/ANF hybrid aerogels. The hybrid aerogels exhibit high mechanical deformability, retaining their elasticity even under extreme conditions, and show improved thermal stability and fire resistance. This work opens up possibilities for developing next-generation elastic and thermal insulating materials with wide applications.
COMPOSITES SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Muhammad Farhan, Frederike Klimm, Marc Thielen, Andraz Resetic, Anil Bastola, Marc Behl, Thomas Speck, Andreas Lendlein
Summary: Motile organs in climbing plants enable them to find support and reach for sunlight without investing in a self-supporting stem. The coiling movements of tendrils in plants have potential in robotic applications, especially if they are reversible. A core-shell multimaterial fiber (MMF) system based on contractile fibers is developed, demonstrating high reversible actuation and thermally controlled motion.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Ceramics
Ramamohana Reddy Bellum
Summary: This study experimentally investigated the mechanical and microstructural properties of polypropylene and steel fiber reinforced geopolymer mortar. The results showed that the addition of fibers improved the flexural performance and compressive strength of the geopolymer mortar.
CERAMICS INTERNATIONAL
(2022)
Article
Polymer Science
Susana P. Arredondo, Ramon Corral, A. Valenciano, Carlos A. Rosas, Jose M. Gomez, Teresita J. Medina, Magnolia Soto, Jesus M. Bernal
Summary: The current geopolymers have limited mechanical strength against tension, making them susceptible to brittle failure. This study investigates the addition of polypropylene fibers to improve the mechanical properties of fly ash-based geopolymer composites. The results show that the addition of polypropylene fibers significantly increases the flexural strength and resilience capacity, while excessive fiber dispersion can lead to reduced strength parameters.
Article
Materials Science, Composites
Krishnasamy Karthik, Jayavelu Udaya Prakash, Joseph Selvi Binoj, Bright Brailson Mansingh
Summary: This study investigates the effect of stacking sequence on the mechanical and visco-elastic behavior of hybrid polymer matrix composites reinforced with carbon, glass, and Kevlar bidirectional woven mat synthetic fibers and filled with silicon carbide nanoparticles. The results show that composites with strong fibers stacked away from the neutral axis have the highest tensile and flexural strength. Dynamic mechanical analysis reveals the visco-elastic behavior of the composites, with a glass transition temperature of 115°C.
POLYMER COMPOSITES
(2022)
Article
Engineering, Multidisciplinary
Fei Wang, Li Li, HaiShan Tang, XueLin Wang, YuJin Hu
Summary: The conflict between stiffness and damping in structure-damping materials can be overcome by introducing Ni atoms into the interface of carbon nanotube (CNT) reinforced aluminum-matrix composites. This is due to the gradient variation of modulus and energy dissipation in the effective interfacial zone. A modified rule of mixture, considering the interface contribution, and a gradient damping model, accounting for the interface energy dissipation, are proposed to describe the behavior of the composites. Molecular dynamics simulations confirm the effectiveness of these models in describing different composites with various CNT volume fractions and diameters.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Soheil Karimi Aghda, Denis Music, Yeliz Unutulmazsoy, Heng Han Sua, Stanislav Mraz, Marcus Hans, Daniel Primetzhofer, Andre Anders, Jochen M. Schneider
Summary: Ion irradiation induces changes in the structure and mechanical properties of (V,Al)N thin films, with higher ion kinetic energy resulting in densification, structural evolution, and stress relaxation. The elastic modulus of the films shows no significant dependence on ion kinetic energy, which can be attributed to the concurrent effects of Frenkel pair formation and evolution of compressive intrinsic stress induced by ion bombardment. The complex interplay of defect generation and annihilation governs the evolution of film stresses and mechanical properties.
Article
Materials Science, Multidisciplinary
Zhangjie Cai, Hui Wang
Summary: The research found that the content of sulphoaluminate cement has a linear positive correlation with the mechanical strengths of RPC, but may have a negative impact as curing age increases. The addition of polypropylene fibers can improve the freeze-thaw resistance of cement mortar.
Article
Materials Science, Multidisciplinary
Wen-Jie Lei, Xiao-Fan Gou
Summary: This study investigates the influence of structural defects in carbon nanotubes (CNTs) on the mechanical properties of polymer-matrix nanocomposites. The results show that these defects reduce the mechanical strength, particularly at the interface. These findings are important for understanding the mechanical properties of CNT-polymer composites and designing related products.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Materials Science, Multidisciplinary
Soheil Karimi Aghda, Dimitri Bogdanovski, Lukas Lo, Heng Han Sua, Lena Patterer, Damian M. Holzapfel, Arnaud le Febvrier, Marcus Hans, Daniel Primetzhofer, Jochen M. Schneider
Summary: The effect of N-vacancy concentration on the elastic properties of cubic transition metal nitride thin films is systematically studied by density functional theory calculations. Experimentally validated results show that the elastic behavior of the transition metal nitrides depends on both the N-vacancy concentration and the valence electron concentration of the transition metal.
Article
Multidisciplinary Sciences
Chi Zhang, Mingyang Chen, Sinan Keten, Benoit Coasne, Dominique Derome, Jan Carmeliet
Summary: Wood hygromechanics mechanisms remain unclear due to nanoscopic system size and highly coupled physics. This study uses molecular dynamics simulations to characterize wood polymers, revealing the dominating role of cellulose fiber in wood cell wall mechanics. The moisture-induced anisotropic swelling and weakening of wood cell wall is governed by the interplay of cellulose reinforcement, mechanical degradation of matrix, and fiber-matrix interface.
Article
Engineering, Geological
Parul Rawat, Supriya Mohanty
Summary: This study focuses on the utilization of municipal solid waste fines reinforced with segregated fibers. The results showed that the fiber content significantly influenced the shear strength parameters, with the optimal value at 8% fiber content. While there were no significant improvements in the dynamic shear modulus, there was a significant improvement in the damping ratio. A suggested model based on fiber content and shear strain predicts the behavior of excess pore water pressure ratio for fiber-reinforced MSW fines.
Article
Biochemistry & Molecular Biology
Aigul Shamsieva, Alexander Evseev, Irina Piyanzina, Oleg Nedopekin, Dmitrii Tayurskii
Summary: The use of carbon nanotubes is a promising direction in materials science for improving the mechanical properties of polymers. The addition of single-walled carbon nanotubes to a polymer can significantly enhance its mechanical, electrical, optical, and structural properties. However, there is a limit to the improvement, and exceeding a certain content of nanotubes can lead to a decrease in mechanical properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Polymer Science
Yuanzhang Jiang, Xuyi Wang, Yanting Han, Dakai Gong, Yingchun Gu, Lin Tan
Summary: In this study, FeCl3 and poly(acrylic acid) (PAA) were doped into waterborne polyurethanes (WPUs) to create multifunctional materials with self-healing and antimicrobial properties. WPU/Fe/PAA-5.5, containing 5.5 wt % PAA, exhibited excellent mechanical properties, strong self-healing capabilities, and an impressive antimicrobial rate of over 90%. These supramolecular films were also highly recyclable through hot-pressing.
Article
Polymer Science
Longyu Tian, Min Wang, Guangming Liao, Baoliang Liu, Sujuan Zhang, Yucheng Sun, Zhen Meng, Jintao Zhang, Zaijun Lu
Summary: Two kinds of benzoxazine monomers were synthesized and used to prepare polybenzoxazine anion exchange membranes (AEMs) with quaternary ammonium functionalization. The LQPBZ AEM exhibited better ion conductivity and alkaline stability.
Article
Polymer Science
Claire A. Lemarchand
Summary: This study investigates the shock behavior of three different polymers through molecular dynamics simulations. The results reveal specificities in the shock behavior of polymers, including deviations from the linear relation between shock velocity and particle velocity, as well as differences in shear stress relaxation behind the shock front. It is found that the deviation of the Hugoniot locus is related to the change in the relative contribution of bonding and non-bonding potential energies, while polymers with higher glass transition temperatures exhibit slower shear stress relaxation.
Article
Polymer Science
Zengquan Liu, Xiaochun Yin, He Zhang, Shuo Gao, Qinglin Kuang, Yanhong Feng
Summary: A powder solid-state extension (PSSE) technology was proposed to address the high melt viscosity issue of UHMWPE. By uniaxial extension and sintering in the solid state, a highly self-reinforced material was prepared. X-ray diffraction and scattering techniques were used to study the structural evolution during the PSSE process, and a solid-phase induced transformation model was established.
Article
Polymer Science
Zhike Li, Anyu Luo, Rui Zhou, Xin Li, Haiyan Li
Summary: A novel high temperature resistance IL@SiO2 nanocapsules were successfully prepared and their friction and wear properties in PA6 composites were studied. The addition of IL@SiO2 nanocapsules reduced the friction coefficient and wear rate without affecting the mechanical properties of PA6. The synergy between the IL core and SiO2 wall in the nanocapsules improved the self-lubricating performance of the PA6 composites.
Article
Polymer Science
Xin Liu, Xuhong Guo, Qi Liao
Summary: In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.
Article
Polymer Science
Hao Pu, Yun-Lei Hou, Jing -Zhou Chen, Dong -Lin Zhao
Summary: The use of modified graphene improves the interfacial adherence of carbon fibers to epoxy resin, resulting in enhanced interfacial and bending properties of CF and matrix in CF/EP composites, as well as increased interlaminar shear strength and flexural strength.
Article
Polymer Science
Wei-Chung Ke, Jin-Wei Lin, Manohar Reddy Busireddy, Yueh-Hsing Lee, Jiun-Tai Chen, Chain-Shu Hsu
Summary: This study introduces a crosslinkable monomer, TAIC, to synthesize three crosslinked polyimide films, which exhibit improved thermal, mechanical, and dielectric properties. The introduction of TAIC enhances the tensile strength, reduces the dielectric constant and dielectric loss, and decreases the coefficient of thermal expansion of the polyimide films.
Article
Polymer Science
Alex Kwasi Kumi, Ruiling Fan, Ye Chen, Yumei Zhang
Summary: The difference in leaching of amylopectin from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) blends during regeneration in water and aqueous ethanol has been studied. Molecular dynamics simulations showed that the dissolution and regeneration mechanisms of amylopectin in [Bmim][Cl] are similar to cellulose in ionic liquids. Water regeneration leads to weak electrostatic interactions, resulting in high leaching of amylopectin. In contrast, ethanol-water interactions enhance electrostatic interactions among amylopectin chains, limiting amylopectin leaching in aqueous ethanol.
Article
Polymer Science
Xi Zeng, Junwei Zhou, Junbiao Peng, Chunsheng Zhang, Danling Wang, Yihu Song, Qiang Zheng
Summary: This study utilizes an oligomer deep eutectic solvent (DES) based on polyethylene glycol to regulate the vulcanization kinetics of rubber. The results show that the DES can accelerate vulcanization at low temperatures without affecting the crosslinking density and Mullins effect.
Article
Polymer Science
Qianqian Yue, Yongfei Peng, Xingjian Liu, Aihua He, Huarong Nie
Summary: The addition of metal deactivators can effectively suppress the aging of TBIR, prolong its lifespan, and have no negative effects on its physical and processing properties. These research findings are of great importance for improving the stability and aging resistance of polymers.
Article
Polymer Science
J. Gomez-Caturla, J. Ivorra-Martinez, R. Tejada-Oliveros, V Moreno, D. Garcia-Garcia, R. Balart
Summary: This work focuses on the development of environmentally friendly PLA formulations by using different esters derived from geraniol as plasticizers. The results show that these esters have good compatibility with PLA, and they can effectively enhance the elongation and plasticity of PLA, reduce its glass transition temperature, and slightly improve its water absorption capabilities.
Article
Polymer Science
Dandan Li, Zhaohui Lu, Zhao Ke, Ke Xu, Fengna Dai, Youhai Yu, Guangtao Qian, Chunhai Chen
Summary: In this study, cross-linked PI aerogel membranes with low dielectric constant and high moisture resistance were prepared by co-polymerization and scraping coating technology. The incorporation of fluorinated blocks and benzimidazole ring structures resulted in novel PI aerogel membranes with fascinating dielectric properties and outstanding moisture resistance.
Article
Polymer Science
Zhaoyang Chu, Qing Zhang, Haihua Luo, Han Zhou, Fapei Zhang, Wei Chen, Wenhua Zhang
Summary: Multi-physical fields solution processing strategy is a universal and facile method for preparing various conjugated polymer films and high-performance devices. In this study, we employed a combined microfluidic flow and ultrasonication strategy (FU) for processing CP solutions, and found a pronounced synergetic effect in promoting the pre-ordering of chains in solution. The conformation order and anisotropy of the solution were revealed through various characterizations. A non-classical nucleation model for polymer crystallization in non-equilibrium solution processing was confirmed. The roles of microfluidic flow and ultrasonication in chain aggregation and crystallization were addressed through multi-physical simulations. Compared to pristine solutions, the FU strategy showed improved solution anisotropy and crystallization kinetics, resulting in higher crystallinity in films and increased mobilities in OFET devices. The FU processing strategy provides a universal approach for regulating chain conformation and aggregation in conjugated polymer solutions.